N-(2-hydroxyethyl)-2,6-dimethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 660088
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(nc(c1)C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(C)nc(c1)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H24N4O2/c1-11-8-15(9-12(2)18-11)17(23)21(6-7-22)10-16-13(3)19-20(5)14(16)4/h8-9,22H,6-7,10H2,1-5H3
• InChIKey: AGFCUKWFGFGYKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2,6-dimethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2,6-dimethyl-N-[(trimethylpyrazol-4-yl)methyl]pyridine-4-carboxamide
• 别名: N-(2-hydroxyethyl)-2,6-dimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 15.572951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.036283933
• LogD (pH = 7.4): 0.10846892
• Log P: 0.10946881
• 摩尔折射率: 101.5054 cm^3
• 极化性: 33.63544 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.03
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5